Global Fit of Torsion-Rotation Transitions in the Ground and First Excited Torsional States of CD3OH Methanol
A global analysis of reported microwave (MW) millimeter wave (MMW), and Fourier-transform far-infrared (FTFIR) spectra of the CD3OH isotopic species of methanol has been carried out for the first two torsional states (nut = 0 below the barrier and nut = 1 straddling the barrier) of the ground vibrational state. The CD3OH data set contains 472 MW and MMW lines and 5320 FTFIR lines, representing the most recent available information in the quantum number ranges J </= 20 and K </= 15. The transitions have been successfully fitted to within the assigned measurement uncertainties of &plusmn;100 kHz for most of the MW and MMW lines and &plusmn;6 MHz for the FIR lines with the use of a program (I. Kleiner and M. Godefroid, private communication) based on the formalism of Herbst et al. (J. Mol. Spectrosc. 108, 42-57, 1984). A convergent global fit was achieved using 54 adjustable parameters to reach an overall weighted standard deviation of 0.966. The new parameters for CD3OH are compared with previous global fitting results for the 12CH3OH and 13CH3OH isotopomers. Copyright 1998 Academic Press.
Walsh
MS
Department of Physics, University of New Brunswick, Fredericton, New Brunswick, E3B 5A3, Canada
Xu
LH
Lees
RM